6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid

C18H19NO4 — CID 167867751

IUPAC6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(OCC3CCOC3)cc2)n1
InChIInChI=1S/C18H19NO4/c1-12-2-7-16(18(20)21)17(19-12)14-3-5-15(6-4-14)23-11-13-8-9-22-10-13/h2-7,13H,8-11H2,1H3,(H,20,21)
InChIKeyPWOCOOVEVHWICG-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.17
Rot. Bonds5

About 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid

6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid (PubChem CID 167867751) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid
PubChem CID167867751
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(OCC3CCOC3)cc2)n1
InChIInChI=1S/C18H19NO4/c1-12-2-7-16(18(20)21)17(19-12)14-3-5-15(6-4-14)23-11-13-8-9-22-10-13/h2-7,13H,8-11H2,1H3,(H,20,21)
InChIKeyPWOCOOVEVHWICG-UHFFFAOYSA-N
XLogP3.17
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid (CID 167867751) is 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(-c2ccc(OCC3CCOC3)cc2)n1.
What is the InChIKey of 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid?
The InChIKey is PWOCOOVEVHWICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-2-7-16(18(20)21)17(19-12)14-3-5-15(6-4-14)23-11-13-8-9-22-10-13/h2-7,13H,8-11H2,1H3,(H,20,21).
What are the key properties of 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid?
6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(oxolan-3-ylmethoxy)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167867751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).